[gmx-users] DFLEXIBLE option

[Justin A. Lemkul]

Kavyashree M wrote:
> Dear users,
> 
>       I wanted to know when DEFINE = -DFLEXIBLE has to be used.
> its given in the manual that it has to be used when we require flexible
> water instead of rigid waters, so if I am using tip4p water model and
> OPLSAA force field, and i use DFLEXIBLE option in EM and not in
> position MD, is there anything wrong? Kindly clarify my confusion.
> 

Flexible water should be only really be used during EM and not MD.  All the 
water models included in Gromacs were designed to be rigid.  Using "define = 
-DFLEXIBLE" helps EM proceed a bit further, but is not appropriate for running MD.

-Justin

> Thanking you
> With Regards
> Kavya
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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